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一系列d^8配合物^1,3[（dz^2）（Pz）]激发态和金属间相互作用的理论研究
  • ISSN号：0567-7351
  • 期刊名称：《化学学报》
  • 时间：0
  • 分类：O641.4[理学—物理化学;理学—化学]
  • 作者机构：[1]黑龙江大学化学化工与材料学院,哈尔滨150080, [2]东北林业大学材料科学与工程学院,哈尔滨150040, [3]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130023
  • 相关基金：国家自然科学基金（Nos.20173021,20431030,20573042,20671032）、黑龙江省自然科学基金（No.B200601）、黑龙江大学杰出青年基金（No.JC2006L2）及黑龙江省博士后基金（No.LBH-Z06143）资助项目.
作者： 潘清江[1], 郭元茹[2], 付宏刚[1], 张红星[3]
关键词： d^8配合物, 金属间相互作用, 激发态, 含时密度泛函, d^8 complex, metal-metal interaction, excited state, TD-DFT
中文摘要：

采用MP2和CIS方法分别优化trans-[M2（CN）4（PH2CH2PH2）2][M=Pt（1），Pd（2）和Ni（3）]和trans-[M（cN）2（PH3）2][M=Pt（4），Pd（5）和Ni（6）]的基态和1．0[（dz^2）（pz）]激发态结构．CIS计算显示1的激发态Pt-Pt距离相对基态变短，而2和3的金属间距离却增长．TD-DFT方法合理地预测了1～6发射能，如：1在CH2Cl2溶液中分别拥有348和404nm的荧光和磷光发射，与实验的386和448nm相对应．在1～3的激发态中，d^8-d^8相互作用依次递减，相应的发射跃迁能增加；与单核配合物4～6相比，金属间相互作用使得双核Pt配合物的发射波长红移，而对双核Pd和Ni配合物影响很小．

英文摘要：

The structures of trans-[M2（CN）4（PH2CH2PH2）2] [M=Pt （1）, Pd （2） and Ni （3）] and trans- [M（CN）2（PH3）2] [M=Pt （4）, Pd （5） and Ni （6）] in the ground and 1,3[ （dz2） （Pz）] excited states were optimized by the MP2 and CIS methods, respectively. The CIS calculations revealed that upon excitation the Pt-Pt distance of 1 shortens but those of 2 and 3 lengthened. Experimental emissions were well reproduced by the TD-DFT calculations. For example, the fluorescent/phosphorescent emissions of I were predicted to take place at 356/417 nm in the solid state and at 348/404 nm in the CH2Cl2 solution, agreeing with experimental 388/450 and 386/448 nm, respectively. It is shown that the metal-metal interaction decreases on going from 1 to 3 in their excited states, leading to the increase of the σ（pz）→σ（dz^2） emission energy along the series complexes. With respect to analogous mononuclear d8 complexes （4-6）, the d^8-d^8 interaction results in a large red shift of emission wavelength for the binuclear Pt（Ⅱ） complex but slightly affects those of the binuclear Pd（Ⅱ） and Ni（Ⅱ） complexes.

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电泳沉积法制备介孔TiO2／单壁碳纳米管薄膜
电沉积法制备介孔TiO2／CdS薄膜光电极
电沉积条件对ITO／TiO2／CdS薄膜光电性能的影响
Eosin Y/有序二氧化硅复合体的光致发光性质研究
LaPO4：Eu^3＋纳米粒子的多醇法合成及其光致发光性能研究
稀土氟化物纳／微米材料的水热合成、形成机理和发光性质
二（正丁基）花四酰二亚胺微纤的制备及其发光性质
TiO2纳米粒子的表面光电压与光催化活性的关系
SrZrO3晶格动力学的密度泛函理论研究
阳离子表面活性剂（CTAB）修饰TiO2的光催化性能研究
多孔TiO2粉体的水热合成及其光催化性能
胶溶-水热法制备超细PAA/TiO2纳米粉体的研究
不同产地防风中挥发油成分分析
Comparative study on photocatalytic prepared in acidic medium and basic properties of TiO2 nanoparticles medium by hydrothermal method
Photogenerated carrier transfer mechanism and photocatalysis properties of TiO2 sensitized by Zn（ Ⅱ ） phthalocyanine
C6H5N光谱性质的多组态二级微扰理论研究
FONO2低能激发态和光电子谱的理论研究
OClO里德堡态激发能的准确预测及其阴离子低能激发态的从头算研究
乙基硫自由基及阴、阳离子低电子激发态从头算研究
HSO自由基电子基态激发态的CAS计算研究
乙基溴及其阳离子的低能激发态从头算研究
多组态二级微扰理论计算CH3O2激发光谱以及CH3O2→CH3＋O2解离反应
联吡啶钌配合物[Ru（Htcterpy）X3]^3-[X=NCS,CN,Cl]的电子结构和光谱性质的理论研究
[Au（PH3）]^＋修饰下苯的激发态性质的理论研究
HO2自由基电子激发态的理论研究
d^8和d^10 配合物激发态性质和金属间弱相互作用的理论研究
Ru（Ⅱ）和Ru（Ⅲ）配合物[Ru（bpy）（PH3）（-C≡CC6H4N02-p）C1]^m（m=-O，＋1）的光谱性质的密度泛函-含时密度泛函理论研究
三联吡啶Pt（Ⅱ）配合物的基态和激发态的理论研究
氮化锇配合物离子[OsN（mnt）2]-的电子结构和光谱性质的理论研究
[Au（PH3）]^＋修饰的芳香基炔基配合物发光机制的从头计算研究
[M（N）X2]-（M=Ru，Os；X=S2C6H4，mnt）的电子结构和光谱性质的理论研究
卤代氰基卡宾自由基XCCN（X=F，Cl，Br）的理论研究
H2CCC光谱性质的从头算研究
双金属存在下整合酶和抑制剂5CITEP的分子对接研究
创业孵化器在解决学生创业问题中的作用
自制移动式水平量角器在外科腹腔镜手术体位调节中的应用
期刊信息
  • 《化学学报》
  • 北大核心期刊（2014版）
  • 主管单位:中国科学院
  • 主办单位:中国化学会 中国科学院上海有机化学研究所
  • 主编：周其林
  • 地址：上海市零陵路345号
  • 邮编：200032
  • 邮箱：hxxb@sioc.ac.cn
  • 电话：021-54925085
  • 国际标准刊号：ISSN：0567-7351
  • 国内统一刊号：ISSN：31-1320/O6
  • 邮发代号:4-209
  • 获奖情况:
  • 首届国家期刊奖,第二届国家期刊奖提名奖,中国期刊方阵“双高期刊”
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:28694